3-Bromo-6-oxo-1,6-dihydropyridine-2-carbonitrile

Introduction

CAS No. :	1186637-40-0	MDL No. :	MFCD20482850
Formula :	C6H3BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWQPGYCCQXLCIZ-UHFFFAOYSA-N
M.W :	199.00	Pubchem ID :	66875102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.48
TPSA :	56.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.76 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	9.95 mg/ml ; 0.05 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.265 mg/ml ; 0.00133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine